N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 576003
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(ncnn1CC)C(NC(=O)C1CCN(C(=O)COC)CC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(c1ncnn1CC)C
• InChI: InChI=1S/C15H25N5O3/c1-4-20-14(16-10-17-20)11(2)18-15(22)12-5-7-19(8-6-12)13(21)9-23-3/h10-12H,4-9H2,1-3H3,(H,18,22)
• InChIKey: OUEKNSIKFCXVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.912484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8027007
• LogD (pH = 7.4): -0.80266315
• Log P: -0.8026615
• 摩尔折射率: 97.0731 cm^3
• 极化性: 32.57455 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.0
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6